GENERAL INFO
| Title: | Permethrin_trans_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461403 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C21H20Cl2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.722017 |
| Cl2 | C13 | 1.722607 |
| O3 | C14 | 1.428002 |
| O3 | C12 | 1.328246 |
| O4 | C12 | 1.207662 |
| O5 | C18 | 1.365260 |
| O5 | C21 | 1.369059 |
| C6 | C8 | 1.514833 |
| C6 | C9 | 1.509428 |
| C6 | C7 | 1.504816 |
| C6 | C10 | 1.508717 |
| C7 | H27 | 1.083614 |
| C7 | C8 | 1.513978 |
| C7 | C11 | 1.468727 |
| C8 | H28 | 1.084673 |
| C8 | C12 | 1.479318 |
| C9 | H31 | 1.091564 |
| C9 | H30 | 1.089424 |
| C9 | H29 | 1.091763 |
| C10 | H33 | 1.091960 |
| C10 | H32 | 1.091922 |
| C10 | H34 | 1.087980 |
| C11 | H35 | 1.083798 |
| C11 | C13 | 1.326671 |
| C14 | H37 | 1.090798 |
| C14 | C15 | 1.503611 |
| C14 | H36 | 1.089917 |
| C15 | C16 | 1.390521 |
| C15 | C17 | 1.391120 |
| C16 | C18 | 1.388501 |
| C16 | H38 | 1.082795 |
| C17 | H39 | 1.083078 |
| C17 | C19 | 1.387517 |
| C18 | C20 | 1.388179 |
| C19 | H40 | 1.082262 |
| C19 | C20 | 1.385520 |
| C20 | H41 | 1.082863 |
| C21 | C22 | 1.389908 |
| C21 | C23 | 1.386689 |
| C22 | H42 | 1.082633 |
| C22 | C24 | 1.386832 |
| C23 | H43 | 1.082596 |
| C23 | C25 | 1.388147 |
| C24 | C26 | 1.388608 |
| C24 | H44 | 1.081693 |
| C25 | C26 | 1.387460 |
| C25 | H45 | 1.082225 |
| C26 | H46 | 1.082044 |
Solvation input
| CPCM Dielectric | -0.02581779Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1958.44774802 | Eh |
| Nuclear Repulsion | 2622.06839542 | Eh |
| Electronic Energy | -4580.51614344 | Eh |
| One Electron Energy | -7897.47533587 | Eh |
| Two Electron Energy | 3316.95919244 | Eh |
| Potential Energy | -3911.00929585 | Eh |
| Kinetic Energy | 1952.56154783 | Eh |
| Virial Ratio | 2.00301460 | |
| Dispersion correction | -0.025644018 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.89529 | 15.03190 | 0.13661 |
| y | -16.34410 | 15.13302 | -1.21108 |
| z | 8.72309 | -9.38272 | -0.65963 |
| μ [Debye] | 3.52247 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44774802 | Eh |
| Final Single Point Energy | -1958.47339204 | |
| CPCM Dielectric | -0.02581779 | Eh |
| Nuclear Repulsion | 2622.06839542 | Eh |
| Dispersion correction | -0.025644018 | Eh |
Report data
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